propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

C7H10ClFO2 — CID 67083265

IUPACpropyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-2-3-11-6(10)5-4-7(5,8)9/h5H,2-4H2,1H3/t5-,7?/m0/s1
InChIKeyHSDOSGRASUTGLM-DSEUIKHZSA-N
MW180.61 g/mol
LogP1.86
Rot. Bonds3

About propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 67083265) has the molecular formula C7H10ClFO2 and a molecular weight of 180.61 g/mol. Its IUPAC name is propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID67083265
Molecular FormulaC7H10ClFO2
Molecular Weight180.61 g/mol
Exact Mass180.04
IUPAC Namepropyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-2-3-11-6(10)5-4-7(5,8)9/h5H,2-4H2,1H3/t5-,7?/m0/s1
InChIKeyHSDOSGRASUTGLM-DSEUIKHZSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (CID 67083265) is propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is CCCOC(=O)[C@@H]1CC1(F)Cl.
What is the InChIKey of propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is HSDOSGRASUTGLM-DSEUIKHZSA-N. The full InChI is InChI=1S/C7H10ClFO2/c1-2-3-11-6(10)5-4-7(5,8)9/h5H,2-4H2,1H3/t5-,7?/m0/s1.
What are the key properties of propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate has a molecular weight of 180.61 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 67083265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).